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Molecule
Α1-[[(1,1-Dimethylethyl)Amino]Methyl]-4-(Phenylmethoxy)-1,3-Benzenedimethanol
CAS: 56796-66-8 · C20H27NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56796-66-8
- Molecular Formula
- C20H27NO3
- Molecular Mass
- 329.44 g/mol
Identifiers
CAS Registry Number
56796-66-8
SMILES
CC(C)(C)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1
InChI Key
ICDQPCBDGAHBGG-UHFFFAOYSA-N
InChI
InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3
Names and Synonyms
- Α1-[[(1,1-Dimethylethyl)Amino]Methyl]-4-(Phenylmethoxy)-1,3-Benzenedimethanol Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-(phenylmethoxy)- Synonym
- α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol Synonym
- 1-(4-(Benzyloxy)-3-(hydroxymethyl)phenyl)-2-(tert-butylamino)ethanol Synonym
- 2-(tert-Butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.44 g/mol | CAS Common Chemistry |
| 329.44000000000005 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC(=CC=C1OCC=2C=CC=CC2)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICDQPCBDGAHBGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.72 Ų | RDKit |
| LogP | 3.179400000000002 | RDKit |
| 3.1794 | RDKit | |
| Molar Refractivity | 95.85430000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 329.199093724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 329.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H27NO3.
